(2S,4aS,6aS,6bR,10S,12aS,14bS)-10-(acetyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

• ChemBase ID: 205631
• Molecular Formular: C32H48O5
• Molecular Mass: 512.72052
• Monoisotopic Mass: 512.35017464
• SMILES: C12=CC(=O)C3[C@]([C@@]1(CC[C@@]1([C@@H]2C[C@@](C(=O)O)(CC1)C)C)C)(CCC1[C@@]3(CC[C@@H](C1(C)C)OC(=O)C)C)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@@H]2C[C@](C)(CC1)C(=O)O)C)C)C
• InChI: InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23?,24+,25?,28-,29+,30+,31-,32-/m1/s1
• InChIKey: FTQDJVZNPJRVPG-VTBKAGBJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4aS,6aS,6bR,10S,12aS,14bS)-10-(acetyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid
• IUPAC Traditional name: (2S,4aS,6aS,6bR,10S,12aS,14bS)-10-(acetyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-2-carboxylic acid

Database IDs

• PubChem SID: 164261541
• PubChem CID: 16401417

CALCULATED PROPERTIES

• Acid pKa: 4.4443297
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.381623
• LogD (pH = 7.4): 3.619014
• Log P: 6.4724536
• Molar Refractivity: 143.42 cm^3
• Polarizability: 57.129208 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds